Vibrational Frequencies calculated at MP2/CEP-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3718 |
3530 |
63.95 |
|
|
|
2 |
A' |
3520 |
3342 |
0.96 |
|
|
|
3 |
A' |
3124 |
2966 |
17.07 |
|
|
|
4 |
A' |
1819 |
1727 |
260.57 |
|
|
|
5 |
A' |
1719 |
1632 |
17.92 |
|
|
|
6 |
A' |
1487 |
1412 |
12.11 |
|
|
|
7 |
A' |
1430 |
1358 |
25.34 |
|
|
|
8 |
A' |
1321 |
1254 |
8.95 |
|
|
|
9 |
A' |
1187 |
1127 |
144.63 |
|
|
|
10 |
A' |
1147 |
1089 |
168.42 |
|
|
|
11 |
A' |
989 |
939 |
181.02 |
|
|
|
12 |
A' |
849 |
806 |
41.76 |
|
|
|
13 |
A' |
628 |
597 |
9.09 |
|
|
|
14 |
A' |
459 |
436 |
34.94 |
|
|
|
15 |
A' |
255 |
242 |
8.87 |
|
|
|
16 |
A" |
3617 |
3434 |
2.96 |
|
|
|
17 |
A" |
3190 |
3028 |
10.34 |
|
|
|
18 |
A" |
1409 |
1337 |
0.72 |
|
|
|
19 |
A" |
1206 |
1145 |
0.87 |
|
|
|
20 |
A" |
925 |
878 |
1.14 |
|
|
|
21 |
A" |
664 |
630 |
124.13 |
|
|
|
22 |
A" |
518 |
492 |
33.78 |
|
|
|
23 |
A" |
246 |
234 |
64.04 |
|
|
|
24 |
A" |
67 |
64 |
3.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17747.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 16849.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.141 |
|
|
|
2 |
O |
-0.137 |
|
|
|
3 |
O |
-0.377 |
|
|
|
4 |
C |
-0.115 |
|
|
|
5 |
N |
-0.557 |
|
|
|
6 |
H |
0.439 |
|
|
|
7 |
H |
0.160 |
|
|
|
8 |
H |
0.160 |
|
|
|
9 |
H |
0.283 |
|
|
|
10 |
H |
0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.578 |
1.240 |
0.000 |
1.368 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.987 |
-2.582 |
0.000 |
y |
-2.582 |
-31.468 |
0.000 |
z |
0.000 |
0.000 |
-27.650 |
|
Traceless |
| x | y | z |
x |
-3.428 |
-2.582 |
0.000 |
y |
-2.582 |
-1.150 |
0.000 |
z |
0.000 |
0.000 |
4.577 |
|
Polar |
3z2-r2 | 9.155 |
x2-y2 | -1.519 |
xy | -2.582 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |